4-hydroxy-2-(5-hydroxy-4-methoxy-2-sulfophenoxy)-5-methylbenzenesulfonic acid

C14H14O10S2 — CID 89118207

IUPAC4-hydroxy-2-(5-hydroxy-4-methoxy-2-sulfophenoxy)-5-methylbenzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(Oc2cc(O)c(C)cc2S(=O)(=O)O)cc1O
InChIInChI=1S/C14H14O10S2/c1-7-3-13(25(17,18)19)11(4-8(7)15)24-12-5-9(16)10(23-2)6-14(12)26(20,21)22/h3-6,15-16H,1-2H3,(H,17,18,19)(H,20,21,22)
InChIKeyRBGZCAPDVCUBIW-UHFFFAOYSA-N
MW406.39 g/mol
LogP1.70
Rot. Bonds5

About 4-hydroxy-2-(5-hydroxy-4-methoxy-2-sulfophenoxy)-5-methylbenzenesulfonic acid

4-hydroxy-2-(5-hydroxy-4-methoxy-2-sulfophenoxy)-5-methylbenzenesulfonic acid (PubChem CID 89118207) has the molecular formula C14H14O10S2 and a molecular weight of 406.39 g/mol. Its IUPAC name is 4-hydroxy-2-(5-hydroxy-4-methoxy-2-sulfophenoxy)-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-hydroxy-2-(5-hydroxy-4-methoxy-2-sulfophenoxy)-5-methylbenzenesulfonic acid
PubChem CID89118207
Molecular FormulaC14H14O10S2
Molecular Weight406.39 g/mol
Exact Mass406.00
IUPAC Name4-hydroxy-2-(5-hydroxy-4-methoxy-2-sulfophenoxy)-5-methylbenzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(Oc2cc(O)c(C)cc2S(=O)(=O)O)cc1O
InChIInChI=1S/C14H14O10S2/c1-7-3-13(25(17,18)19)11(4-8(7)15)24-12-5-9(16)10(23-2)6-14(12)26(20,21)22/h3-6,15-16H,1-2H3,(H,17,18,19)(H,20,21,22)
InChIKeyRBGZCAPDVCUBIW-UHFFFAOYSA-N
XLogP1.70
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(5-hydroxy-4-methoxy-2-sulfophenoxy)-5-methylbenzenesulfonic acid?
The IUPAC name of 4-hydroxy-2-(5-hydroxy-4-methoxy-2-sulfophenoxy)-5-methylbenzenesulfonic acid (CID 89118207) is 4-hydroxy-2-(5-hydroxy-4-methoxy-2-sulfophenoxy)-5-methylbenzenesulfonic acid.
What is the SMILES notation for 4-hydroxy-2-(5-hydroxy-4-methoxy-2-sulfophenoxy)-5-methylbenzenesulfonic acid?
The canonical SMILES for 4-hydroxy-2-(5-hydroxy-4-methoxy-2-sulfophenoxy)-5-methylbenzenesulfonic acid is COc1cc(S(=O)(=O)O)c(Oc2cc(O)c(C)cc2S(=O)(=O)O)cc1O.
What is the InChIKey of 4-hydroxy-2-(5-hydroxy-4-methoxy-2-sulfophenoxy)-5-methylbenzenesulfonic acid?
The InChIKey is RBGZCAPDVCUBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O10S2/c1-7-3-13(25(17,18)19)11(4-8(7)15)24-12-5-9(16)10(23-2)6-14(12)26(20,21)22/h3-6,15-16H,1-2H3,(H,17,18,19)(H,20,21,22).
What are the key properties of 4-hydroxy-2-(5-hydroxy-4-methoxy-2-sulfophenoxy)-5-methylbenzenesulfonic acid?
4-hydroxy-2-(5-hydroxy-4-methoxy-2-sulfophenoxy)-5-methylbenzenesulfonic acid has a molecular weight of 406.39 g/mol, XLogP of 1.70, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(5-hydroxy-4-methoxy-2-sulfophenoxy)-5-methylbenzenesulfonic acid is sourced from PubChem (CID 89118207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).